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{
"id": "mp-570887",
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"structure_string": "K4 Ag4 Sn2 Se8\n1.0\n6.017349 0.000000 0.000000\n0.000000 7.691267 0.000000\n0.000000 5.041886 11.413933\nK Ag Sn Se\n4 4 2 8\ndirect\n0.521577 0.000000 0.250000 K\n0.000000 0.000000 0.000000 K\n0.478423 0.000000 0.750000 K\n0.000000 0.000000 0.500000 K\n0.750027 0.500949 0.031862 Ag\n0.249973 0.500949 0.531862 Ag\n0.249973 0.499051 0.968138 Ag\n0.750027 0.499051 0.468138 Ag\n0.249203 0.500000 0.250000 Sn\n0.750797 0.500000 0.750000 Sn\n0.030875 0.733204 0.311394 Se\n0.529813 0.266670 0.926419 Se\n0.470187 0.733330 0.073581 Se\n0.529813 0.733330 0.573581 Se\n0.030875 0.266796 0.188606 Se\n0.470187 0.266670 0.426419 Se\n0.969125 0.733204 0.811394 Se\n0.969125 0.266796 0.688606 Se\n",
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{
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"structure_string": "Dy4 As8 O8\n1.0\n-5.451406 5.451406 6.842252\n5.451406 -5.451406 6.842252\n5.451406 5.451406 -6.842252\nDy As O\n4 8 8\ndirect\n0.875000 0.125000 0.750000 Dy\n0.375000 0.125000 0.250000 Dy\n0.875000 0.625000 0.750000 Dy\n0.875000 0.125000 0.250000 Dy\n0.770095 0.388161 0.381933 As\n0.006228 0.388161 0.618067 As\n0.138161 0.256228 0.118067 As\n0.743772 0.861839 0.881933 As\n0.979905 0.861839 0.118067 As\n0.138161 0.020095 0.881933 As\n0.611839 0.993772 0.381933 As\n0.611839 0.229905 0.618067 As\n0.578540 0.274191 0.304349 O\n0.969842 0.274191 0.695651 O\n0.024191 0.219842 0.195651 O\n0.780158 0.975809 0.804349 O\n0.171460 0.975809 0.195651 O\n0.024191 0.828540 0.804349 O\n0.725809 0.030158 0.304349 O\n0.725809 0.421460 0.695651 O\n",
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"updated_at": "2021-11-28T01:34:25.981000Z",
"spacegroup": 141
},
{
"id": "mp-1195839",
"created_at": "2022-09-04T14:39:07.606050Z",
"structure_string": "H24 C8 Se2 N4 O4\n1.0\n4.903526 4.519414 0.000000\n-4.903526 4.519414 0.000000\n0.000000 4.175425 10.555018\nH C Se N O\n24 8 2 4 4\ndirect\n0.545149 0.853712 0.222539 H\n0.146288 0.454851 0.277461 H\n0.454851 0.146288 0.777461 H\n0.853712 0.545149 0.722539 H\n0.463713 0.811227 0.391620 H\n0.188773 0.536287 0.108380 H\n0.536287 0.188773 0.608380 H\n0.811227 0.463713 0.891620 H\n0.574078 0.613645 0.325483 H\n0.386355 0.425922 0.174517 H\n0.425922 0.386355 0.674517 H\n0.613645 0.574078 0.825483 H\n0.008460 0.855018 0.416011 H\n0.144982 0.991540 0.083989 H\n0.991540 0.144982 0.583989 H\n0.855018 0.008460 0.916011 H\n0.844097 0.615130 0.438489 H\n0.384870 0.155903 0.061511 H\n0.155903 0.384870 0.561511 H\n0.615130 0.844097 0.938489 H\n0.737801 0.813609 0.505325 H\n0.186391 0.262199 0.994675 H\n0.262199 0.186391 0.494675 H\n0.813609 0.737801 0.005325 H\n0.580617 0.782987 0.311767 C\n0.217013 0.419383 0.188233 C\n0.419383 0.217013 0.688233 C\n0.782987 0.580617 0.811767 C\n0.849638 0.784952 0.423609 C\n0.215048 0.150362 0.076391 C\n0.150362 0.215048 0.576391 C\n0.784952 0.849638 0.923609 C\n0.841893 0.158107 0.250000 Se\n0.158107 0.841893 0.750000 Se\n0.797087 0.865481 0.303659 N\n0.134519 0.202913 0.196341 N\n0.202913 0.134519 0.696341 N\n0.865481 0.797087 0.803659 N\n0.735553 0.224249 0.132183 O\n0.775751 0.264447 0.367817 O\n0.264447 0.775751 0.867817 O\n0.224249 0.735553 0.632183 O\n",
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"volume": 467.820859973264,
"volume_molar": 6.707816831483919,
"formula_full": "H24 C8 Se2 N4 O4",
"formula_reduced": "H12C4Se(NO)2",
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{
"id": "mp-18084",
"created_at": "2022-09-04T14:39:11.046689Z",
"structure_string": "Ba4 Tb8 Zn4 O20\n1.0\n5.781062 0.000000 0.000000\n0.000000 7.178931 0.000000\n0.000000 0.000000 12.494378\nBa Tb Zn O\n4 8 4 20\ndirect\n0.750000 0.422853 0.601220 Ba\n0.750000 0.077147 0.101220 Ba\n0.250000 0.577147 0.398780 Ba\n0.250000 0.922853 0.898780 Ba\n0.250000 0.118294 0.292016 Tb\n0.750000 0.881706 0.707984 Tb\n0.750000 0.618294 0.207984 Tb\n0.250000 0.381706 0.792016 Tb\n0.250000 0.399521 0.074493 Tb\n0.750000 0.600479 0.925507 Tb\n0.750000 0.899521 0.425507 Tb\n0.250000 0.100479 0.574493 Tb\n0.250000 0.808533 0.149865 Zn\n0.750000 0.308533 0.350135 Zn\n0.250000 0.691467 0.649865 Zn\n0.750000 0.191467 0.850135 Zn\n0.250000 0.426170 0.599964 O\n0.750000 0.573830 0.400036 O\n0.750000 0.926170 0.900036 O\n0.250000 0.073830 0.099964 O\n0.001029 0.857170 0.275351 O\n0.501029 0.142830 0.724649 O\n0.998971 0.357170 0.224649 O\n0.498971 0.642830 0.775351 O\n0.998971 0.142830 0.724649 O\n0.498971 0.857170 0.275351 O\n0.001029 0.642830 0.775351 O\n0.501029 0.357170 0.224649 O\n0.497673 0.663702 0.066060 O\n0.997673 0.336298 0.933940 O\n0.502327 0.163702 0.433940 O\n0.002327 0.836298 0.566060 O\n0.997673 0.163702 0.433940 O\n0.497673 0.836298 0.566060 O\n0.002327 0.663702 0.066060 O\n0.502327 0.336298 0.933940 O\n",
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"elements": [
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"formula_full": "Ba4 Tb8 Zn4 O20",
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{
"id": "mp-1034985",
"created_at": "2022-09-04T14:39:11.106583Z",
"structure_string": "Rb1 Mg14 Co1 O16\n1.0\n8.746702 0.000000 0.000000\n0.000000 8.746702 0.000000\n0.000000 0.000000 4.311036\nRb Mg Co O\n1 14 1 16\ndirect\n0.500000 0.500000 0.000000 Rb\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.247783 0.500000 Mg\n0.000000 0.752217 0.500000 Mg\n0.500000 0.236267 0.500000 Mg\n0.500000 0.763733 0.500000 Mg\n0.247783 0.000000 0.500000 Mg\n0.236267 0.500000 0.500000 Mg\n0.752217 0.000000 0.500000 Mg\n0.763733 0.500000 0.500000 Mg\n0.247317 0.247317 0.000000 Mg\n0.247317 0.752683 0.000000 Mg\n0.752683 0.247317 0.000000 Mg\n0.752683 0.752683 0.000000 Mg\n0.000000 0.000000 0.000000 Co\n0.240886 0.000000 0.000000 O\n0.220681 0.500000 0.000000 O\n0.759114 0.000000 0.000000 O\n0.779319 0.500000 0.000000 O\n0.250345 0.250345 0.500000 O\n0.250345 0.749655 0.500000 O\n0.749655 0.250345 0.500000 O\n0.749655 0.749655 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.240886 0.000000 O\n0.000000 0.759114 0.000000 O\n0.500000 0.220681 0.000000 O\n0.500000 0.779319 0.000000 O\n",
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{
"id": "mp-1031928",
"created_at": "2022-09-04T14:39:09.178236Z",
"structure_string": "Ca1 Mg6 Cr1 O8\n1.0\n8.572336 0.000000 -0.000000\n-0.000000 4.429028 0.000000\n-0.000000 0.000000 4.429028\nCa Mg Cr O\n1 6 1 8\ndirect\n0.000000 0.000000 -0.000000 Ca\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.255278 0.000000 0.500000 Mg\n0.744722 -0.000000 0.500000 Mg\n0.255278 0.500000 0.000000 Mg\n0.744722 0.500000 -0.000000 Mg\n0.000000 0.500000 0.500000 Cr\n0.265280 0.000000 -0.000000 O\n0.734720 0.000000 0.000000 O\n0.251351 0.500000 0.500000 O\n0.748649 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
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{
"id": "mp-760137",
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"structure_string": "Li28 V4 O16 F8\n1.0\n5.531279 0.086607 -0.086040\n2.705916 2.576379 9.179154\n-0.125408 -10.431632 -0.075177\nLi V O F\n28 4 16 8\ndirect\n0.042230 0.265073 0.937327 Li\n0.542179 0.265465 0.437532 Li\n0.292299 0.765130 0.187164 Li\n0.792001 0.765135 0.687342 Li\n0.245559 0.125433 0.729160 Li\n0.745699 0.125292 0.229368 Li\n0.495679 0.625308 0.978864 Li\n0.995551 0.625666 0.479195 Li\n0.144276 0.461781 0.905177 Li\n0.644187 0.462422 0.405463 Li\n0.394146 0.962159 0.155343 Li\n0.894080 0.962187 0.655285 Li\n0.363003 0.311652 0.652183 Li\n0.863180 0.311245 0.151833 Li\n0.612639 0.811488 0.901640 Li\n0.113305 0.811458 0.401598 Li\n0.620845 0.062642 0.845128 Li\n0.120875 0.062756 0.345262 Li\n0.870886 0.562400 0.095029 Li\n0.370340 0.562998 0.595252 Li\n0.446881 0.249947 0.071685 Li\n0.947276 0.250744 0.571854 Li\n0.696719 0.750298 0.321585 Li\n0.196538 0.750162 0.821532 Li\n0.702861 0.268530 0.809785 Li\n0.202601 0.268510 0.309857 Li\n0.952579 0.768329 0.059588 Li\n0.452190 0.768717 0.559919 Li\n0.508661 0.013150 0.493420 V\n0.758425 0.513222 0.743570 V\n0.008853 0.013008 0.993592 V\n0.258773 0.512813 0.243412 V\n0.012812 0.321115 0.764407 O\n0.512988 0.321264 0.264497 O\n0.262902 0.821224 0.014322 O\n0.762653 0.821408 0.514293 O\n0.146030 0.398677 0.073618 O\n0.645932 0.399348 0.573930 O\n0.396015 0.898995 0.323401 O\n0.895926 0.898952 0.823547 O\n0.583513 0.122251 0.679009 O\n0.083615 0.122162 0.179075 O\n0.833661 0.621649 0.928396 O\n0.333614 0.622232 0.428909 O\n0.766798 0.196403 0.973297 O\n0.266880 0.196652 0.473289 O\n0.016773 0.696293 0.223049 O\n0.516473 0.696570 0.723206 O\n0.288312 0.078048 0.900478 F\n0.788289 0.078334 0.400613 F\n0.538297 0.577923 0.150215 F\n0.038159 0.578257 0.650379 F\n0.461941 0.460825 0.838253 F\n0.962382 0.461111 0.338335 F\n0.712268 0.961097 0.088192 F\n0.212008 0.961296 0.587986 F\n",
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{
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"created_at": "2022-09-04T14:39:11.121570Z",
"structure_string": "Sr4 La4 Cu4 S12\n1.0\n4.136983 0.000000 0.000000\n0.000000 11.230635 0.000000\n0.000000 0.000000 11.653177\nSr La Cu S\n4 4 4 12\ndirect\n0.250000 0.318665 0.007670 Sr\n0.250000 0.818665 0.492330 Sr\n0.750000 0.681335 0.992330 Sr\n0.750000 0.181335 0.507670 Sr\n0.250000 0.489735 0.683139 La\n0.250000 0.989735 0.816861 La\n0.750000 0.510265 0.316861 La\n0.750000 0.010265 0.183139 La\n0.250000 0.244753 0.288353 Cu\n0.250000 0.744753 0.211647 Cu\n0.750000 0.755247 0.711647 Cu\n0.750000 0.255247 0.788353 Cu\n0.250000 0.223560 0.695693 S\n0.250000 0.723560 0.804307 S\n0.750000 0.776440 0.304307 S\n0.750000 0.276440 0.195693 S\n0.250000 0.050825 0.358799 S\n0.250000 0.550825 0.141201 S\n0.750000 0.949175 0.641201 S\n0.750000 0.449175 0.858799 S\n0.250000 0.383760 0.441326 S\n0.250000 0.883760 0.058674 S\n0.750000 0.616240 0.558674 S\n0.750000 0.116240 0.941326 S\n",
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{
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